3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline

C23H21NO — CID 68935761

IUPAC3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline
SMILESCOc1ccc2c(c1)CCc1ccccc1C2=Cc1cccc(N)c1
InChIInChI=1S/C23H21NO/c1-25-20-11-12-22-18(15-20)10-9-17-6-2-3-8-21(17)23(22)14-16-5-4-7-19(24)13-16/h2-8,11-15H,9-10,24H2,1H3
InChIKeyAEOSBIJBYXOMTM-UHFFFAOYSA-N
MW327.43 g/mol
LogP4.96
Rot. Bonds2

About 3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline

3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline (PubChem CID 68935761) has the molecular formula C23H21NO and a molecular weight of 327.43 g/mol. Its IUPAC name is 3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline.

Molecular Properties

Compound Name3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline
PubChem CID68935761
Molecular FormulaC23H21NO
Molecular Weight327.43 g/mol
Exact Mass327.16
IUPAC Name3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline
SMILESCOc1ccc2c(c1)CCc1ccccc1C2=Cc1cccc(N)c1
InChIInChI=1S/C23H21NO/c1-25-20-11-12-22-18(15-20)10-9-17-6-2-3-8-21(17)23(22)14-16-5-4-7-19(24)13-16/h2-8,11-15H,9-10,24H2,1H3
InChIKeyAEOSBIJBYXOMTM-UHFFFAOYSA-N
XLogP4.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'styrene_A(13)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline?
The IUPAC name of 3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline (CID 68935761) is 3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline.
What is the SMILES notation for 3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline?
The canonical SMILES for 3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline is COc1ccc2c(c1)CCc1ccccc1C2=Cc1cccc(N)c1.
What is the InChIKey of 3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline?
The InChIKey is AEOSBIJBYXOMTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO/c1-25-20-11-12-22-18(15-20)10-9-17-6-2-3-8-21(17)23(22)14-16-5-4-7-19(24)13-16/h2-8,11-15H,9-10,24H2,1H3.
What are the key properties of 3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline?
3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline has a molecular weight of 327.43 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-methoxy-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenylidene)methyl]aniline is sourced from PubChem (CID 68935761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).